| CAS Number | 733762-51-1 |
| Catalog Number | AG019I8Y |
| Chemical Name | 3-[Benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid |
| IUPAC Name | 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid |
| InChI | InChI=1S/C20H16ClNO4S/c21-18-12-11-16(20(23)24)13-19(18)27(25,26)22(17-9-5-2-6-10-17)14-15-7-3-1-4-8-15/h1-13H,14H2,(H,23,24) |
| InChI Key | ZSPOVVBXTNJMRN-UHFFFAOYSA-N |
| MDL Number | MFCD03985224 |
| Molecular Formula | C20H16ClNO4S |
| Molecular Weight | 401.8633 |
| SMILES | OC(C1=CC(S(N(C2=CC=CC=C2)CC2=CC=CC=C2)(=O)=O)=C(Cl)C=C1)=O |
| Synonyms | 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid,
3-(benzyl-phenyl-sulfamoyl)-4-chloro-benzoic Acid,
733762-51-1,
AC1M7DK6,
AC1Q72RU,
MLS001233738,
SCHEMBL2120145,
CHEMBL1381282,
CTK7I7718,
HMS2900F11,
ZINC3324632,
AKOS034465547,
MCULE-1937847033,
NE12766,
SMR000595820,
EN300-06020,
Z56915959,
CID2440137,
|
| Complexity | 594 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 401.049g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 401.861g/mol |
| Monoisotopic Mass | 401.049g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number